A1I36
Summary
| Name: | 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-[(3S)-3,4-bis(oxidanyl)butyl]amino]-1,3-thiazole-4-carboxylic acid |
| Synonyms: | 2-({6-[(1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl}(3,4-dihydroxybutyl)amino)-1,3-thiazole-4-carboxylic acid |
| Formula: | C20 H20 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 472.541 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-[(3~{S})-3,4-bis(oxidanyl)butyl]amino]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H20N6O4S2/c1-11-8-16(24-25-17(11)23-19-21-13-4-2-3-5-15(13)32-19)26(7-6-12(28)9-27)20-22-14(10-31-20)18(29)30/h2-5,8,10,12,27-28H,6-7,9H2,1H3,(H,29,30)(H,21,23,25)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | VROHSNXJHFDVLI-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(nnc1Nc2sc3ccccc3n2)N(CC[C@H](O)CO)c4scc(n4)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(nnc1Nc2sc3ccccc3n2)N(CC[CH](O)CO)c4scc(n4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nnc1Nc2nc3ccccc3s2)N(CC[C@@H](CO)O)c4nc(cs4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nnc1Nc2nc3ccccc3s2)N(CCC(CO)O)c4nc(cs4)C(=O)O |
